3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H15N3O5S — CID 3467001

IUPAC3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCC(=O)c1cc2c(cc1NC=C(C#N)c1nc(-c3ccc4c(c3)OCO4)cs1)OCO2
InChIInChI=1S/C22H15N3O5S/c1-12(26)15-5-20-21(30-11-29-20)6-16(15)24-8-14(7-23)22-25-17(9-31-22)13-2-3-18-19(4-13)28-10-27-18/h2-6,8-9,24H,10-11H2,1H3
InChIKeyZBDGZTUHTUEOJW-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.45
Rot. Bonds5

About 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3467001) has the molecular formula C22H15N3O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3467001
Molecular FormulaC22H15N3O5S
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC Name3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCC(=O)c1cc2c(cc1NC=C(C#N)c1nc(-c3ccc4c(c3)OCO4)cs1)OCO2
InChIInChI=1S/C22H15N3O5S/c1-12(26)15-5-20-21(30-11-29-20)6-16(15)24-8-14(7-23)22-25-17(9-31-22)13-2-3-18-19(4-13)28-10-27-18/h2-6,8-9,24H,10-11H2,1H3
InChIKeyZBDGZTUHTUEOJW-UHFFFAOYSA-N
XLogP4.45
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5010066
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile
CID 4577653
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
CID 171977361
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 6242738
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
CID 1352322
(E)-3-[4-(2-acetylcyclobutyl)anilino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 143044710
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1385161
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4647880
(E)-3-(2-acetyl-4,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 1390446
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 2856247
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1393145
[4-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenyl] acetate
CID 3472207

Frequently Asked Questions

What is the IUPAC name of 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3467001) is 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is CC(=O)c1cc2c(cc1NC=C(C#N)c1nc(-c3ccc4c(c3)OCO4)cs1)OCO2.
What is the InChIKey of 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is ZBDGZTUHTUEOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S/c1-12(26)15-5-20-21(30-11-29-20)6-16(15)24-8-14(7-23)22-25-17(9-31-22)13-2-3-18-19(4-13)28-10-27-18/h2-6,8-9,24H,10-11H2,1H3.
What are the key properties of 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 433.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3467001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).